1-(1,2,4-oxadiazol-3-ylmethyl)-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide

• ChemBase编号: 652482
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: N1(C(C(=O)Nc2cnc(Oc3ccccc3)cc2)CCCC1)Cc1ncon1
• Canonical SMILES: O=C(C1CCCCN1Cc1nocn1)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C20H21N5O3/c26-20(17-8-4-5-11-25(17)13-18-22-14-27-24-18)23-15-9-10-19(21-12-15)28-16-6-2-1-3-7-16/h1-3,6-7,9-10,12,14,17H,4-5,8,11,13H2,(H,23,26)
• InChIKey: DIYMUUWWPJZTLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,2,4-oxadiazol-3-ylmethyl)-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• IUPAC传统名: 1-(1,2,4-oxadiazol-3-ylmethyl)-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• 别名: 1-(1,2,4-oxadiazol-3-ylmethyl)-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.361457
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9571104
• LogD (pH = 7.4): 2.9980447
• Log P: 2.9985971
• 摩尔折射率: 105.3741 cm^3
• 极化性: 39.36988 Å^3
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.47
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 6